Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0501AA25
Common NameGlcCer(d18:0/26:0)
Systematic NameN-(hexacosanoyl)-1-β-glucosyl-sphinganine
SynonymsC26DH GlcCer
Exact Mass
841.7371 (neutral)    Calculate m/z:
FormulaC50H99NO8
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID6321370
SWISSLIPIDS IDSLM:000398972
InChIKeyGTRFIKUZMLUSGB-YVNKMICKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34
-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-3
3-31-29-27-16-14-12-10-8-6-4-2/h43-45,47-50,52-53,55-57H,3-42H2,1-2H3,(H,51,54)/
t43-,44+,45+,47+,48?,49?,50+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[
C@]([H])(O)CCCCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms59Rings1Aromatic Rings0Rotatable Bonds44
 van der Waals
Molecular Volume
939.88Topological Polar
Surface Area
150.78Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
8
 logP14.09Molar
Refractivity
249.01